9-methylsulfanylbenzo[b]quinolizin-5-ium

C14H12NS+ — CID 86257755

IUPAC9-methylsulfanylbenzo[b]quinolizin-5-ium
SMILESCSc1ccc2c[n+]3ccccc3cc2c1
InChIInChI=1S/C14H12NS/c1-16-14-6-5-11-10-15-7-3-2-4-13(15)8-12(11)9-14/h2-10H,1H3/q+1
InChIKeyZMDMTYFLLKRPCZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.30
Rot. Bonds1

About 9-methylsulfanylbenzo[b]quinolizin-5-ium

9-methylsulfanylbenzo[b]quinolizin-5-ium (PubChem CID 86257755) has the molecular formula C14H12NS+ and a molecular weight of 226.32 g/mol. Its IUPAC name is 9-methylsulfanylbenzo[b]quinolizin-5-ium.

Molecular Properties

Compound Name9-methylsulfanylbenzo[b]quinolizin-5-ium
PubChem CID86257755
Molecular FormulaC14H12NS+
Molecular Weight226.32 g/mol
Exact Mass226.07
IUPAC Name9-methylsulfanylbenzo[b]quinolizin-5-ium
SMILESCSc1ccc2c[n+]3ccccc3cc2c1
InChIInChI=1S/C14H12NS/c1-16-14-6-5-11-10-15-7-3-2-4-13(15)8-12(11)9-14/h2-10H,1H3/q+1
InChIKeyZMDMTYFLLKRPCZ-UHFFFAOYSA-N
XLogP3.30
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methylsulfanylbenzo[b]quinolizin-5-ium?
The IUPAC name of 9-methylsulfanylbenzo[b]quinolizin-5-ium (CID 86257755) is 9-methylsulfanylbenzo[b]quinolizin-5-ium.
What is the SMILES notation for 9-methylsulfanylbenzo[b]quinolizin-5-ium?
The canonical SMILES for 9-methylsulfanylbenzo[b]quinolizin-5-ium is CSc1ccc2c[n+]3ccccc3cc2c1.
What is the InChIKey of 9-methylsulfanylbenzo[b]quinolizin-5-ium?
The InChIKey is ZMDMTYFLLKRPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12NS/c1-16-14-6-5-11-10-15-7-3-2-4-13(15)8-12(11)9-14/h2-10H,1H3/q+1.
What are the key properties of 9-methylsulfanylbenzo[b]quinolizin-5-ium?
9-methylsulfanylbenzo[b]quinolizin-5-ium has a molecular weight of 226.32 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylsulfanylbenzo[b]quinolizin-5-ium is sourced from PubChem (CID 86257755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).